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Search term: MF = 'C_{18}H_{19}NO_{4}'

ChemSpider 2D Image | (2R)-2-{[(Benzyloxy)carbonyl]amino}-4-phenylbutanoic acid | C18H19NO4

(2R)-2-{[(Benzyloxy)carbonyl]amino}-4-phenylbutanoic acid

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID5380964
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-{[(Benzyloxy)carbonyl]amino}-4-phenylbutanoic acid [ACD/IUPAC Name]
(2R)-2-{[(Benzyloxy)carbonyl]amino}-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-{[(benzyloxy)carbonyl]amino}-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α-[[(phenylmethoxy)carbonyl]amino]-, (αR)- [ACD/Index Name]
(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
(R)-2-(((Benzyloxy)carbonyl)amino)-4-phenylbutanoic acid
(R)-2-(((Benzyloxy)carbonyl)amino)-4-phenylbutanoicacid
(S)-2-(Z-AMINO)-4-PHENYLBUTYRIC ACID
[138812-70-1]
127862-89-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 521.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 12.43
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 256.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.41
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.277 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0614
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1129
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2359
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3776 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4473
      Log Koc:  3.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.003E+009  hours   (2.918E+008 days)
    Half-Life from Model Lake : 7.639E+010  hours   (3.183E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.98e-006       7.69         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.76            3.24e+003    0          
     Persistence Time: 785 hr




                    

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